2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine

C14H11ClFN3OS — CID 63879527

IUPAC2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCNc1nc(COc2ccc(F)c(Cl)c2)nc2sccc12
InChIInChI=1S/C14H11ClFN3OS/c1-17-13-9-4-5-21-14(9)19-12(18-13)7-20-8-2-3-11(16)10(15)6-8/h2-6H,7H2,1H3,(H,17,18,19)
InChIKeyYZCLQWNCGNHUAM-UHFFFAOYSA-N
MW323.78 g/mol
LogP4.10
Rot. Bonds4

About 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine

2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 63879527) has the molecular formula C14H11ClFN3OS and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
PubChem CID63879527
Molecular FormulaC14H11ClFN3OS
Molecular Weight323.78 g/mol
Exact Mass323.03
IUPAC Name2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCNc1nc(COc2ccc(F)c(Cl)c2)nc2sccc12
InChIInChI=1S/C14H11ClFN3OS/c1-17-13-9-4-5-21-14(9)19-12(18-13)7-20-8-2-3-11(16)10(15)6-8/h2-6H,7H2,1H3,(H,17,18,19)
InChIKeyYZCLQWNCGNHUAM-UHFFFAOYSA-N
XLogP4.10
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine (CID 63879527) is 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine is CNc1nc(COc2ccc(F)c(Cl)c2)nc2sccc12.
What is the InChIKey of 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is YZCLQWNCGNHUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3OS/c1-17-13-9-4-5-21-14(9)19-12(18-13)7-20-8-2-3-11(16)10(15)6-8/h2-6H,7H2,1H3,(H,17,18,19).
What are the key properties of 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine?
2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 323.78 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 63879527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).